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Title: DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Abstract

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [6]; ORCiD logo [6];  [7]; ORCiD logo [8];  [9]; ORCiD logo [10];  [11];  [2]; ORCiD logo [12]; ORCiD logo [13];  [11];  [2]; ORCiD logo [7]; ORCiD logo [11];  [14] more »;  [15]; ORCiD logo [16]; ORCiD logo [14]; ORCiD logo [17];  [18]; ORCiD logo [19]; ORCiD logo [18]; ORCiD logo [20]; ORCiD logo [21]; ORCiD logo [2]; ORCiD logo [22]; ORCiD logo [23]; ORCiD logo [24];  [25]; ORCiD logo [26];  [2];  [26];  [3];  [9] « less
+ Show Author Affiliations
  1. Univ. of Strathclyde, Glasgow (United Kingdom)
  2. Univ. of Bremen (Germany)
  3. Duke Univ., Durham, NC (United States)
  4. Max Planck Inst. for the Structure and Dynamics of Matter, Hamburg (Germany)
  5. Univ. of Bristol (United Kingdom)
  6. Univ. of Costa Rica, San José (Costa Rica)
  7. Western Washington Univ., Bellingham, WA (United States)
  8. Univ. of Minnesota, Minneapolis, MN (United States)
  9. Univ. of Bremen (Germany); Computational Science Research Center (CSRC) Beijing and Computational Science Applied Research (CSAR) Institute Shenzhen (China)
  10. University of Bonn, Bonn, Germany
  11. Karlsruhe Inst. of Technology (Germany)
  12. Freie Universität Berlin, Berlin, Germany
  13. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  14. Ulsan National Inst. of Science and Technology (South Korea)
  15. Univ. of Regensburg (Germany)
  16. Univ. of Warwick, Coventry (United Kingdom)
  17. Inst. for Basic Science (IBS), Ulsan (South Korea)
  18. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  19. Univ. de Lyon, Univ. Claude Bernard Lyon 1, Villeurbanne (France)
  20. Univ. of Newcastle, Callaghan (Australia)
  21. CNR-ISMN, Rome (Italy)
  22. Dassault Systemes, Cambridge (United Kingdom)
  23. Inst. of Organic Chemistry and Biochemistry AS CR, Prague (Czech Republic)
  24. Univ. Nacional de Cuyo, Mendoza (Argentina)
  25. Argonne National Lab. (ANL), Lemont, IL (United States)
  26. Univ. of Luxembourg, Luxembourg City (Luxembourg)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF); CAREER Award; UKRI Future Leaders Fellowship; Engineering and Physical Sciences Research Council (EPSRC)
OSTI Identifier:
1606697
Grant/Contract Number:  
AC05-00OR22725; EP/P015719/1; EP/P022308/1; CHE-1664674; DMR-1848067; CMMI-1332228; MR/S016023/1; FWP LANLE8AN; 1450280; 1547580
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W. -z., and Frauenheim, T. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. United States: N. p., 2020. Web. doi:10.1063/1.5143190.
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Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W. -z., & Frauenheim, T. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. United States. https://doi.org/10.1063/1.5143190
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Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W. -z., and Frauenheim, T. Mon . "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations". United States. https://doi.org/10.1063/1.5143190. https://www.osti.gov/servlets/purl/1606697.
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@article{osti_1606697,
title = {DFTB+, a software package for efficient approximate density functional theory based atomistic simulations},
author = {Hourahine, B. and Aradi, B. and Blum, V. and Bonafé, F. and Buccheri, A. and Camacho, C. and Cevallos, C. and Deshaye, M. Y. and Dumitrică, T. and Dominguez, A. and Ehlert, S. and Elstner, M. and van der Heide, T. and Hermann, J. and Irle, S. and Kranz, J. J. and Köhler, C. and Kowalczyk, T. and Kubař, T. and Lee, I. S. and Lutsker, V. and Maurer, R. J. and Min, S. K. and Mitchell, I. and Negre, C. and Niehaus, T. A. and Niklasson, A. M. N. and Page, A. J. and Pecchia, A. and Penazzi, G. and Persson, M. P. and Řezáč, J. and Sánchez, C. G. and Sternberg, M. and Stöhr, M. and Stuckenberg, F. and Tkatchenko, A. and Yu, V. W. -z. and Frauenheim, T.},
abstractNote = {DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.},
doi = {10.1063/1.5143190},
journal = {Journal of Chemical Physics},
number = 12,
volume = 152,
place = {United States},
year = {Mon Mar 23 00:00:00 EDT 2020},
month = {Mon Mar 23 00:00:00 EDT 2020}
}
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